REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ccm_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 E N 1.384 121.553 120.200 -0.052 0.000 2.376 2 E HA 0.414 4.764 4.350 0.000 0.000 0.266 2 E C -0.270 176.300 176.600 -0.050 0.000 1.009 2 E CA -0.063 56.302 56.400 -0.058 0.000 0.902 2 E CB 1.046 30.691 29.700 -0.091 0.000 0.972 2 E HN 0.590 nan 8.360 nan 0.000 0.439 3 A N 5.311 128.113 122.820 -0.030 0.000 2.567 3 A HA -0.091 4.229 4.320 0.000 0.000 0.240 3 A C 1.163 178.731 177.584 -0.025 0.000 1.053 3 A CA 0.051 52.078 52.037 -0.018 0.000 0.755 3 A CB 0.232 19.226 19.000 -0.010 0.000 0.978 3 A HN 0.938 nan 8.150 nan 0.000 0.507 4 L N 2.510 123.726 121.223 -0.012 0.000 2.046 4 L HA -0.018 4.322 4.340 0.000 0.000 0.208 4 L C 1.953 178.823 176.870 -0.000 0.000 1.077 4 L CA 2.009 56.844 54.840 -0.007 0.000 0.747 4 L CB -0.365 41.703 42.059 0.016 0.000 0.896 4 L HN 1.284 nan 8.230 nan 0.000 0.432 5 G N -0.904 107.899 108.800 0.005 0.000 2.144 5 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 5 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 5 G C 0.059 174.969 174.900 0.017 0.000 0.988 5 G CA 0.103 45.208 45.100 0.008 0.000 0.659 5 G HN 0.809 nan 8.290 nan 0.000 0.522 6 A N -0.559 122.274 122.820 0.022 0.000 2.594 6 A HA 0.622 4.942 4.320 0.000 0.000 0.296 6 A C -1.317 176.285 177.584 0.031 0.000 1.061 6 A CA -0.432 51.622 52.037 0.028 0.000 0.689 6 A CB 1.160 20.184 19.000 0.040 0.000 1.280 6 A HN 0.110 nan 8.150 nan 0.000 0.406 7 D N 1.272 121.689 120.400 0.029 0.000 2.249 7 D HA 0.469 5.109 4.640 0.000 0.000 0.246 7 D C -0.506 175.816 176.300 0.036 0.000 1.114 7 D CA 0.293 54.311 54.000 0.030 0.000 0.854 7 D CB 1.857 42.671 40.800 0.024 0.000 1.132 7 D HN 0.237 nan 8.370 nan 0.000 0.461 8 V N 2.226 122.164 119.914 0.040 0.000 2.555 8 V HA 0.290 4.410 4.120 0.000 0.000 0.302 8 V C 0.435 176.552 176.094 0.037 0.000 1.038 8 V CA -0.662 61.665 62.300 0.044 0.000 0.887 8 V CB 2.052 33.904 31.823 0.049 0.000 0.991 8 V HN 0.454 nan 8.190 nan 0.000 0.434 9 T N 4.219 118.794 114.554 0.035 0.000 2.781 9 T HA 0.288 4.638 4.350 0.000 0.000 0.305 9 T C -0.060 174.655 174.700 0.025 0.000 1.001 9 T CA -0.320 61.797 62.100 0.028 0.000 0.950 9 T CB 0.543 69.426 68.868 0.025 0.000 0.955 9 T HN 0.688 nan 8.240 nan 0.000 0.471 10 Q N 1.623 121.433 119.800 0.016 0.000 2.262 10 Q HA 0.259 4.599 4.340 0.000 0.000 0.298 10 Q C 1.360 177.361 176.000 0.001 0.000 1.083 10 Q CA 0.368 56.170 55.803 -0.000 0.000 0.962 10 Q CB 0.282 29.002 28.738 -0.031 0.000 1.104 10 Q HN 0.844 nan 8.270 nan 0.000 0.376 11 G N 2.902 111.705 108.800 0.006 0.000 3.126 11 G HA2 0.294 4.254 3.960 0.000 0.000 0.224 11 G HA3 0.294 4.254 3.960 0.000 0.000 0.224 11 G C -0.131 174.770 174.900 0.001 0.000 1.142 11 G CA -0.092 45.014 45.100 0.010 0.000 0.759 11 G HN 0.401 nan 8.290 nan 0.000 0.550 12 L N -0.490 120.725 121.223 -0.014 0.000 2.309 12 L HA 0.690 5.030 4.340 0.000 0.000 0.261 12 L C -0.476 176.375 176.870 -0.031 0.000 1.021 12 L CA -0.987 53.841 54.840 -0.020 0.000 0.823 12 L CB 2.374 44.416 42.059 -0.028 0.000 1.366 12 L HN -0.015 nan 8.230 nan 0.000 0.423 13 E N -0.152 120.036 120.200 -0.020 0.000 2.450 13 E HA 0.309 4.659 4.350 0.000 0.000 0.272 13 E C -1.444 175.138 176.600 -0.031 0.000 0.967 13 E CA -1.140 55.251 56.400 -0.016 0.000 0.818 13 E CB 2.525 32.252 29.700 0.046 0.000 1.401 13 E HN 0.325 nan 8.360 nan 0.000 0.450 14 K N 0.206 120.585 120.400 -0.036 0.000 2.412 14 K HA 0.184 4.504 4.320 0.000 0.000 0.284 14 K C 0.535 177.102 176.600 -0.055 0.000 1.046 14 K CA 1.256 57.516 56.287 -0.045 0.000 0.999 14 K CB -0.081 32.391 32.500 -0.047 0.000 0.941 14 K HN 0.731 nan 8.250 nan 0.000 0.474 15 G N 2.221 110.995 108.800 -0.043 0.000 2.213 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 15 G C -0.097 174.786 174.900 -0.028 0.000 0.992 15 G CA 0.038 45.114 45.100 -0.041 0.000 0.632 15 G HN 0.622 nan 8.290 nan 0.000 0.511 16 S N 0.561 116.247 115.700 -0.023 0.000 2.572 16 S HA 0.540 5.010 4.470 0.000 0.000 0.279 16 S C 0.409 174.998 174.600 -0.019 0.000 1.341 16 S CA 0.078 58.268 58.200 -0.016 0.000 1.043 16 S CB 0.962 64.153 63.200 -0.015 0.000 0.887 16 S HN 0.428 nan 8.310 nan 0.000 0.516 17 L N 4.518 125.733 121.223 -0.015 0.000 2.280 17 L HA 0.588 4.928 4.340 0.000 0.000 0.287 17 L C 0.065 176.925 176.870 -0.016 0.000 1.023 17 L CA -0.398 54.432 54.840 -0.016 0.000 0.819 17 L CB 0.450 42.502 42.059 -0.013 0.000 1.212 17 L HN 0.615 nan 8.230 nan 0.000 0.420 18 I N -1.282 119.275 120.570 -0.022 0.000 3.170 18 I HA 0.599 4.769 4.170 0.000 0.000 0.312 18 I C -0.101 176.000 176.117 -0.028 0.000 1.085 18 I CA -0.716 60.569 61.300 -0.025 0.000 0.999 18 I CB 2.157 40.137 38.000 -0.033 0.000 1.233 18 I HN 0.223 nan 8.210 nan 0.000 0.467 19 T N 1.766 116.302 114.554 -0.030 0.000 2.897 19 T HA 0.135 4.485 4.350 0.000 0.000 0.294 19 T C -0.414 174.261 174.700 -0.042 0.000 1.004 19 T CA -0.126 61.955 62.100 -0.031 0.000 1.106 19 T CB 0.604 69.455 68.868 -0.027 0.000 0.949 19 T HN 0.650 nan 8.240 nan 0.000 0.520 20 C N 4.648 123.925 119.300 -0.038 0.000 2.135 20 C HA 0.628 5.088 4.460 0.000 0.000 0.345 20 C C 1.249 176.213 174.990 -0.044 0.000 1.067 20 C CA -1.034 57.957 59.018 -0.045 0.000 1.517 20 C CB -2.191 25.525 27.740 -0.039 0.000 1.923 20 C HN 0.951 nan 8.230 nan 0.000 0.466 21 A N 5.121 127.909 122.820 -0.053 0.000 3.046 21 A HA 0.420 4.740 4.320 0.000 0.000 0.259 21 A C 0.228 177.786 177.584 -0.045 0.000 1.843 21 A CA 0.326 52.333 52.037 -0.049 0.000 1.451 21 A CB -0.669 18.294 19.000 -0.063 0.000 1.025 21 A HN 0.998 nan 8.150 nan 0.000 0.625 22 D N -1.685 118.692 120.400 -0.038 0.000 2.838 22 D HA 0.178 4.818 4.640 0.000 0.000 0.334 22 D C -0.436 175.848 176.300 -0.026 0.000 1.315 22 D CA -0.426 53.554 54.000 -0.033 0.000 0.917 22 D CB 0.034 40.809 40.800 -0.040 0.000 1.435 22 D HN 0.016 nan 8.370 nan 0.000 0.517 23 N N -1.208 117.478 118.700 -0.023 0.000 2.467 23 N HA 0.091 4.831 4.740 0.000 0.000 0.278 23 N C 0.479 175.977 175.510 -0.019 0.000 1.306 23 N CA -0.033 53.006 53.050 -0.019 0.000 0.905 23 N CB -0.048 38.430 38.487 -0.015 0.000 1.236 23 N HN 0.494 nan 8.380 nan 0.000 0.509 24 T N -4.520 110.020 114.554 -0.023 0.000 3.055 24 T HA 0.246 4.596 4.350 0.000 0.000 0.265 24 T C 1.474 176.163 174.700 -0.020 0.000 1.111 24 T CA 0.921 63.007 62.100 -0.023 0.000 1.118 24 T CB -0.152 68.698 68.868 -0.029 0.000 0.909 24 T HN 0.429 nan 8.240 nan 0.000 0.501 25 G N 0.954 109.742 108.800 -0.019 0.000 2.201 25 G HA2 0.055 4.015 3.960 0.000 0.000 0.212 25 G HA3 0.055 4.015 3.960 0.000 0.000 0.212 25 G C 0.204 175.094 174.900 -0.017 0.000 0.994 25 G CA -0.238 44.853 45.100 -0.016 0.000 0.644 25 G HN 1.107 nan 8.290 nan 0.000 0.508 26 A N 0.243 123.050 122.820 -0.021 0.000 2.289 26 A HA 0.805 5.125 4.320 0.000 0.000 0.298 26 A C 1.097 178.668 177.584 -0.022 0.000 1.208 26 A CA 0.276 52.299 52.037 -0.022 0.000 0.845 26 A CB 0.493 19.477 19.000 -0.026 0.000 1.125 26 A HN 0.370 nan 8.150 nan 0.000 0.517 27 R N 0.879 121.368 120.500 -0.019 0.000 2.146 27 R HA 0.156 4.496 4.340 0.000 0.000 0.206 27 R C 0.323 176.611 176.300 -0.020 0.000 1.049 27 R CA 0.581 56.670 56.100 -0.018 0.000 1.029 27 R CB 0.462 30.753 30.300 -0.014 0.000 0.949 27 R HN 0.828 nan 8.270 nan 0.000 0.471 28 E N 0.854 121.042 120.200 -0.020 0.000 2.272 28 E HA 0.373 4.723 4.350 0.000 0.000 0.269 28 E C -1.408 175.178 176.600 -0.023 0.000 0.877 28 E CA -0.410 55.977 56.400 -0.021 0.000 0.755 28 E CB 1.598 31.289 29.700 -0.016 0.000 1.192 28 E HN -0.024 nan 8.360 nan 0.000 0.422 29 L N 3.147 124.354 121.223 -0.027 0.000 2.342 29 L HA 0.552 4.892 4.340 0.000 0.000 0.271 29 L C -0.284 176.570 176.870 -0.027 0.000 1.008 29 L CA -0.924 53.899 54.840 -0.029 0.000 0.818 29 L CB 1.907 43.944 42.059 -0.037 0.000 1.296 29 L HN 0.377 nan 8.230 nan 0.000 0.427 30 K N 1.976 122.360 120.400 -0.026 0.000 2.394 30 K HA 0.457 4.777 4.320 0.000 0.000 0.260 30 K C -1.168 175.417 176.600 -0.026 0.000 0.967 30 K CA -0.602 55.670 56.287 -0.024 0.000 0.855 30 K CB 1.821 34.308 32.500 -0.021 0.000 1.101 30 K HN 0.379 nan 8.250 nan 0.000 0.433 31 V N 6.902 126.799 119.914 -0.028 0.000 2.485 31 V HA 0.013 4.133 4.120 0.000 0.000 0.287 31 V C 1.294 177.372 176.094 -0.026 0.000 1.022 31 V CA 0.403 62.685 62.300 -0.029 0.000 1.067 31 V CB 0.512 32.314 31.823 -0.034 0.000 0.967 31 V HN 0.849 nan 8.190 nan 0.000 0.479 32 I N 2.279 122.838 120.570 -0.019 0.000 3.300 32 I HA 0.130 4.300 4.170 0.000 0.000 0.279 32 I C 0.842 176.957 176.117 -0.003 0.000 1.172 32 I CA 0.680 61.972 61.300 -0.012 0.000 1.431 32 I CB 0.655 38.651 38.000 -0.007 0.000 1.240 32 I HN 0.615 nan 8.210 nan 0.000 0.453 33 S N -0.445 115.259 115.700 0.006 0.000 2.607 33 S HA 0.553 5.023 4.470 0.000 0.000 0.273 33 S C -0.862 173.755 174.600 0.029 0.000 1.148 33 S CA -0.500 57.715 58.200 0.025 0.000 0.833 33 S CB 3.069 66.296 63.200 0.044 0.000 1.130 33 S HN -0.179 nan 8.310 nan 0.000 0.470 34 V N 2.161 122.104 119.914 0.048 0.000 2.444 34 V HA 0.340 4.460 4.120 0.000 0.000 0.294 34 V C -0.356 175.824 176.094 0.143 0.000 1.022 34 V CA -0.674 61.661 62.300 0.059 0.000 0.850 34 V CB 1.096 32.887 31.823 -0.053 0.000 0.992 34 V HN 0.955 nan 8.190 nan 0.000 0.426 35 H N 3.723 122.831 119.070 0.064 0.000 3.034 35 H HA 0.359 4.915 4.556 0.000 0.000 0.324 35 H C 1.333 176.726 175.328 0.109 0.000 1.015 35 H CA 1.814 57.908 56.048 0.078 0.000 1.429 35 H CB 0.652 30.454 29.762 0.066 0.000 1.429 35 H HN 1.051 nan 8.280 nan 0.000 0.585 36 G N 3.364 111.959 108.800 -0.343 0.000 2.166 36 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 36 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 36 G C -0.106 174.804 174.900 0.016 0.000 0.986 36 G CA 0.650 45.642 45.100 -0.180 0.000 0.683 36 G HN 0.752 nan 8.290 nan 0.000 0.527 37 Y N 0.865 121.134 120.300 -0.053 0.000 2.334 37 Y HA 0.643 5.193 4.550 0.000 0.000 0.328 37 Y C 0.126 176.015 175.900 -0.018 0.000 1.130 37 Y CA -0.450 57.640 58.100 -0.016 0.000 1.163 37 Y CB 2.013 40.478 38.460 0.009 0.000 1.207 37 Y HN 0.228 nan 8.280 nan 0.000 0.471 38 S N 4.046 119.271 115.700 -0.791 0.000 2.736 38 S HA 0.596 5.066 4.470 0.000 0.000 0.285 38 S C -0.035 174.042 174.600 -0.870 0.000 1.163 38 S CA -0.126 57.736 58.200 -0.563 0.000 1.025 38 S CB 0.339 63.367 63.200 -0.286 0.000 1.030 38 S HN 1.149 nan 8.310 nan 0.000 0.486 39 G N 1.880 110.356 108.800 -0.539 0.000 3.086 39 G HA2 0.608 4.568 3.960 0.000 0.000 0.159 39 G HA3 0.608 4.568 3.960 0.000 0.000 0.159 39 G C -0.077 174.761 174.900 -0.103 0.000 1.654 39 G CA 0.009 44.959 45.100 -0.250 0.000 1.078 39 G HN 0.787 nan 8.290 nan 0.000 0.558 40 T N -1.436 113.119 114.554 0.001 0.000 2.802 40 T HA 0.383 4.733 4.350 0.000 0.000 0.311 40 T C -0.975 173.742 174.700 0.028 0.000 1.405 40 T CA -0.662 61.438 62.100 0.000 0.000 1.016 40 T CB 1.442 70.309 68.868 -0.001 0.000 1.352 40 T HN 0.531 nan 8.240 nan 0.000 0.498 41 K N 2.504 122.915 120.400 0.019 0.000 2.511 41 K HA -0.069 4.251 4.320 0.000 0.000 0.277 41 K C 0.441 177.064 176.600 0.038 0.000 1.025 41 K CA 0.965 57.269 56.287 0.027 0.000 1.112 41 K CB -0.042 32.468 32.500 0.016 0.000 0.859 41 K HN 0.668 nan 8.250 nan 0.000 0.485 42 N N 0.832 119.567 118.700 0.059 0.000 2.951 42 N HA -0.234 4.506 4.740 0.000 0.000 0.213 42 N C -0.211 175.364 175.510 0.107 0.000 0.877 42 N CA 1.283 54.380 53.050 0.078 0.000 1.042 42 N CB -0.942 37.569 38.487 0.040 0.000 1.005 42 N HN 0.754 nan 8.380 nan 0.000 0.604 43 R N 1.951 122.507 120.500 0.093 0.000 2.401 43 R HA 0.072 4.412 4.340 0.000 0.000 0.299 43 R C -0.579 175.866 176.300 0.242 0.000 1.064 43 R CA -0.115 56.045 56.100 0.099 0.000 1.000 43 R CB 0.289 30.648 30.300 0.099 0.000 0.973 43 R HN 0.063 nan 8.270 nan 0.000 0.438 44 H N 5.523 124.627 119.070 0.056 0.000 2.848 44 H HA 0.134 4.690 4.556 0.000 0.000 0.317 44 H C -1.888 173.465 175.328 0.040 0.000 1.046 44 H CA -2.297 53.775 56.048 0.040 0.000 1.470 44 H CB 0.416 30.186 29.762 0.012 0.000 1.483 44 H HN 0.481 nan 8.280 nan 0.000 0.548 45 P HA -0.003 nan 4.420 nan 0.000 0.262 45 P C -0.191 176.984 177.300 -0.209 0.000 1.199 45 P CA 0.005 63.111 63.100 0.011 0.000 0.763 45 P CB 0.550 32.296 31.700 0.078 0.000 0.790 46 K N 2.198 122.309 120.400 -0.481 0.000 2.123 46 K HA 0.832 5.152 4.320 0.000 0.000 0.259 46 K C -0.828 175.544 176.600 -0.380 0.000 0.960 46 K CA -1.095 54.999 56.287 -0.322 0.000 0.872 46 K CB 1.889 34.278 32.500 -0.185 0.000 1.079 46 K HN 0.356 nan 8.250 nan 0.000 0.440 47 A N 1.460 124.167 122.820 -0.187 0.000 2.498 47 A HA 0.844 5.164 4.320 0.000 0.000 0.298 47 A C -0.703 176.844 177.584 -0.062 0.000 1.075 47 A CA -0.406 51.556 52.037 -0.126 0.000 0.714 47 A CB 2.002 20.946 19.000 -0.094 0.000 1.299 47 A HN 0.920 nan 8.150 nan 0.000 0.407 48 G N -0.631 108.152 108.800 -0.029 0.000 2.827 48 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 48 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 48 G C -1.167 173.740 174.900 0.013 0.000 1.362 48 G CA -0.840 44.258 45.100 -0.003 0.000 0.809 48 G HN 1.210 nan 8.290 nan 0.000 0.522 49 L N 1.137 122.374 121.223 0.023 0.000 2.667 49 L HA 0.354 4.694 4.340 0.000 0.000 0.278 49 L C 1.556 178.462 176.870 0.060 0.000 1.217 49 L CA 2.688 57.545 54.840 0.028 0.000 0.935 49 L CB 0.188 42.280 42.059 0.055 0.000 1.193 49 L HN 1.846 nan 8.230 nan 0.000 0.493 50 G N 2.298 111.149 108.800 0.085 0.000 2.213 50 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 50 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 50 G C 0.171 175.208 174.900 0.228 0.000 0.991 50 G CA 0.080 45.284 45.100 0.173 0.000 0.629 50 G HN 0.626 nan 8.290 nan 0.000 0.517 51 D N 0.853 121.331 120.400 0.130 0.000 2.304 51 D HA 0.445 5.085 4.640 0.000 0.000 0.247 51 D C 0.424 176.776 176.300 0.087 0.000 1.089 51 D CA 0.096 54.172 54.000 0.126 0.000 0.910 51 D CB 1.404 42.242 40.800 0.064 0.000 1.199 51 D HN 0.395 nan 8.370 nan 0.000 0.426 52 K N 2.001 122.469 120.400 0.113 0.000 2.172 52 K HA 0.498 4.818 4.320 0.000 0.000 0.276 52 K C -0.418 176.200 176.600 0.030 0.000 1.013 52 K CA -0.524 55.760 56.287 -0.005 0.000 0.913 52 K CB 0.563 33.045 32.500 -0.030 0.000 1.055 52 K HN 0.489 nan 8.250 nan 0.000 0.461 53 I N -0.386 120.169 120.570 -0.026 0.000 2.769 53 I HA 0.383 4.553 4.170 0.000 0.000 0.298 53 I C -0.677 175.433 176.117 -0.011 0.000 1.128 53 I CA -0.866 60.434 61.300 0.001 0.000 1.031 53 I CB 2.334 40.320 38.000 -0.023 0.000 1.235 53 I HN 0.328 nan 8.210 nan 0.000 0.423 54 T N 3.892 118.455 114.554 0.014 0.000 2.856 54 T HA 0.526 4.876 4.350 0.000 0.000 0.292 54 T C -0.388 174.306 174.700 -0.010 0.000 0.980 54 T CA -0.225 61.878 62.100 0.005 0.000 1.091 54 T CB 1.590 70.473 68.868 0.025 0.000 0.936 54 T HN 0.468 nan 8.240 nan 0.000 0.503 55 V N 2.083 121.985 119.914 -0.020 0.000 3.130 55 V HA 0.809 4.929 4.120 0.000 0.000 0.310 55 V C -0.734 175.347 176.094 -0.022 0.000 1.158 55 V CA -0.636 61.649 62.300 -0.025 0.000 1.029 55 V CB 2.703 34.504 31.823 -0.037 0.000 1.057 55 V HN 0.855 nan 8.190 nan 0.000 0.436 56 S N 2.145 117.832 115.700 -0.022 0.000 2.500 56 S HA 0.679 5.149 4.470 0.000 0.000 0.301 56 S C -1.124 173.463 174.600 -0.021 0.000 1.092 56 S CA -0.521 57.668 58.200 -0.019 0.000 1.030 56 S CB 1.685 64.875 63.200 -0.016 0.000 1.031 56 S HN 0.646 nan 8.310 nan 0.000 0.483 57 V N 5.656 125.558 119.914 -0.020 0.000 2.389 57 V HA 0.239 4.359 4.120 0.000 0.000 0.264 57 V C 1.118 177.202 176.094 -0.017 0.000 1.049 57 V CA -0.044 62.245 62.300 -0.020 0.000 0.932 57 V CB 0.461 32.272 31.823 -0.020 0.000 1.011 57 V HN 1.078 nan 8.190 nan 0.000 0.475 58 T N 3.696 118.240 114.554 -0.017 0.000 2.939 58 T HA 0.114 4.464 4.350 0.000 0.000 0.254 58 T C 0.668 175.360 174.700 -0.013 0.000 1.041 58 T CA 0.825 62.916 62.100 -0.014 0.000 1.142 58 T CB 0.136 68.996 68.868 -0.015 0.000 0.874 58 T HN 0.486 nan 8.240 nan 0.000 0.452 59 K N 0.339 120.731 120.400 -0.014 0.000 2.378 59 K HA 0.611 4.931 4.320 0.000 0.000 0.252 59 K C -0.222 176.370 176.600 -0.014 0.000 0.931 59 K CA -0.599 55.681 56.287 -0.012 0.000 0.794 59 K CB 2.459 34.952 32.500 -0.012 0.000 1.181 59 K HN 0.314 nan 8.250 nan 0.000 0.425 60 G N 0.285 109.077 108.800 -0.012 0.000 2.350 60 G HA2 -0.016 3.944 3.960 0.000 0.000 0.276 60 G HA3 -0.016 3.944 3.960 0.000 0.000 0.276 60 G C -0.862 174.032 174.900 -0.011 0.000 1.313 60 G CA -0.697 44.396 45.100 -0.012 0.000 0.903 60 G HN 0.561 nan 8.290 nan 0.000 0.490 61 T N -0.236 114.312 114.554 -0.011 0.000 2.900 61 T HA 0.470 4.820 4.350 0.000 0.000 0.307 61 T C -1.206 173.488 174.700 -0.010 0.000 1.065 61 T CA -0.163 61.931 62.100 -0.010 0.000 1.105 61 T CB 1.566 70.427 68.868 -0.010 0.000 0.979 61 T HN 0.206 nan 8.240 nan 0.000 0.544 62 P HA -0.136 nan 4.420 nan 0.000 0.215 62 P C 1.653 178.948 177.300 -0.008 0.000 1.157 62 P CA 1.053 64.148 63.100 -0.008 0.000 0.874 62 P CB 0.091 31.787 31.700 -0.007 0.000 0.790 63 E N -1.439 118.756 120.200 -0.009 0.000 2.150 63 E HA -0.103 4.247 4.350 0.000 0.000 0.193 63 E C 1.882 178.475 176.600 -0.010 0.000 0.985 63 E CA 1.086 57.481 56.400 -0.009 0.000 0.814 63 E CB -0.500 29.195 29.700 -0.009 0.000 0.752 63 E HN 0.272 nan 8.360 nan 0.000 0.466 64 M N 0.121 119.714 119.600 -0.012 0.000 2.287 64 M HA 0.017 4.497 4.480 0.000 0.000 0.266 64 M C 1.039 177.331 176.300 -0.014 0.000 1.079 64 M CA 0.461 55.753 55.300 -0.014 0.000 1.146 64 M CB -0.509 32.082 32.600 -0.016 0.000 1.374 64 M HN -0.112 nan 8.290 nan 0.000 0.435 65 R N 0.739 121.232 120.500 -0.013 0.000 2.697 65 R HA -0.067 4.273 4.340 0.000 0.000 0.265 65 R C 0.623 176.916 176.300 -0.011 0.000 1.009 65 R CA 0.553 56.646 56.100 -0.012 0.000 1.099 65 R CB 0.305 30.598 30.300 -0.011 0.000 0.965 65 R HN 0.302 nan 8.270 nan 0.000 0.428 66 R N -0.220 120.273 120.500 -0.012 0.000 3.953 66 R HA -0.256 4.084 4.340 0.000 0.000 0.448 66 R C -0.346 175.947 176.300 -0.011 0.000 1.016 66 R CA 1.337 57.431 56.100 -0.011 0.000 1.398 66 R CB -0.946 29.348 30.300 -0.009 0.000 2.021 66 R HN 0.695 nan 8.270 nan 0.000 0.538 67 Q N 1.075 120.868 119.800 -0.012 0.000 2.352 67 Q HA 0.260 4.600 4.340 0.000 0.000 0.260 67 Q C -0.321 175.671 176.000 -0.014 0.000 0.976 67 Q CA 0.132 55.928 55.803 -0.013 0.000 0.881 67 Q CB 1.396 30.125 28.738 -0.014 0.000 1.235 67 Q HN -0.054 nan 8.270 nan 0.000 0.419 68 V N 5.669 125.575 119.914 -0.012 0.000 2.348 68 V HA 0.352 4.472 4.120 0.000 0.000 0.270 68 V C -0.028 176.057 176.094 -0.014 0.000 1.037 68 V CA -0.124 62.169 62.300 -0.012 0.000 0.872 68 V CB 0.349 32.168 31.823 -0.007 0.000 1.002 68 V HN 0.567 nan 8.190 nan 0.000 0.464 69 L N 3.636 124.847 121.223 -0.020 0.000 2.303 69 L HA 0.675 5.015 4.340 0.000 0.000 0.256 69 L C -0.045 176.804 176.870 -0.034 0.000 1.034 69 L CA -0.917 53.906 54.840 -0.028 0.000 0.832 69 L CB 2.248 44.286 42.059 -0.034 0.000 1.403 69 L HN 0.443 nan 8.230 nan 0.000 0.419 70 E N 0.178 120.350 120.200 -0.047 0.000 2.250 70 E HA 0.767 5.117 4.350 0.000 0.000 0.269 70 E C -0.892 175.652 176.600 -0.094 0.000 1.018 70 E CA -0.648 55.713 56.400 -0.065 0.000 0.873 70 E CB 2.192 31.846 29.700 -0.077 0.000 1.134 70 E HN 0.618 nan 8.360 nan 0.000 0.403 71 A N 1.032 123.780 122.820 -0.121 0.000 2.599 71 A HA 0.576 4.896 4.320 0.000 0.000 0.290 71 A C -1.537 175.917 177.584 -0.217 0.000 1.101 71 A CA -0.606 51.338 52.037 -0.155 0.000 0.674 71 A CB 1.458 20.391 19.000 -0.112 0.000 1.277 71 A HN 0.291 nan 8.150 nan 0.000 0.419 72 V N 0.703 120.454 119.914 -0.272 0.000 2.540 72 V HA 0.449 4.569 4.120 0.000 0.000 0.302 72 V C -0.284 175.692 176.094 -0.197 0.000 1.035 72 V CA -0.648 61.444 62.300 -0.346 0.000 0.873 72 V CB 1.790 33.192 31.823 -0.701 0.000 0.992 72 V HN 0.737 nan 8.190 nan 0.000 0.428 73 V N 5.694 125.536 119.914 -0.119 0.000 2.439 73 V HA 0.122 4.242 4.120 0.000 0.000 0.271 73 V C 0.869 176.910 176.094 -0.088 0.000 1.040 73 V CA 0.226 62.474 62.300 -0.087 0.000 1.002 73 V CB 1.065 32.858 31.823 -0.050 0.000 1.000 73 V HN 0.729 nan 8.190 nan 0.000 0.477 74 V N 5.227 125.058 119.914 -0.137 0.000 3.263 74 V HA 0.246 4.366 4.120 0.000 0.000 0.248 74 V C 0.863 176.738 176.094 -0.364 0.000 1.145 74 V CA 0.905 63.095 62.300 -0.182 0.000 1.107 74 V CB -0.008 31.717 31.823 -0.164 0.000 0.797 74 V HN 0.839 nan 8.190 nan 0.000 0.467 75 R N 0.364 120.635 120.500 -0.381 0.000 2.668 75 R HA 0.633 4.973 4.340 0.000 0.000 0.272 75 R C -1.359 174.793 176.300 -0.246 0.000 1.019 75 R CA -0.536 55.178 56.100 -0.643 0.000 0.894 75 R CB 2.257 32.147 30.300 -0.683 0.000 1.228 75 R HN 0.404 nan 8.270 nan 0.000 0.460 76 Q N 0.855 120.619 119.800 -0.059 0.000 2.435 76 Q HA 0.440 4.780 4.340 0.000 0.000 0.282 76 Q C -0.398 175.719 176.000 0.195 0.000 1.020 76 Q CA -1.056 54.792 55.803 0.075 0.000 0.820 76 Q CB 2.213 30.983 28.738 0.053 0.000 1.436 76 Q HN 0.473 nan 8.270 nan 0.000 0.395 77 R N 0.295 120.866 120.500 0.119 0.000 2.119 77 R HA 0.041 4.381 4.340 0.000 0.000 0.222 77 R C 0.153 176.502 176.300 0.082 0.000 1.088 77 R CA 0.612 56.775 56.100 0.105 0.000 0.984 77 R CB 0.044 30.383 30.300 0.064 0.000 0.884 77 R HN 0.422 nan 8.270 nan 0.000 0.447 78 K N 2.144 122.586 120.400 0.070 0.000 2.368 78 K HA 0.099 4.419 4.320 0.000 0.000 0.282 78 K C -2.465 174.173 176.600 0.063 0.000 1.035 78 K CA -2.060 54.258 56.287 0.051 0.000 0.973 78 K CB 0.696 33.219 32.500 0.039 0.000 0.957 78 K HN -0.227 nan 8.250 nan 0.000 0.474 79 P HA 0.031 nan 4.420 nan 0.000 0.268 79 P C -0.665 176.661 177.300 0.043 0.000 1.208 79 P CA 0.046 63.165 63.100 0.032 0.000 0.777 79 P CB 0.334 32.040 31.700 0.009 0.000 0.875 80 I N -1.559 119.038 120.570 0.045 0.000 2.846 80 I HA 0.695 4.865 4.170 0.000 0.000 0.307 80 I C -0.527 175.608 176.117 0.030 0.000 1.053 80 I CA -1.483 59.847 61.300 0.051 0.000 1.050 80 I CB 2.767 40.817 38.000 0.083 0.000 1.239 80 I HN 0.094 nan 8.210 nan 0.000 0.439 81 R N 3.369 123.885 120.500 0.028 0.000 2.387 81 R HA 0.551 4.891 4.340 0.000 0.000 0.314 81 R C -0.870 175.442 176.300 0.019 0.000 0.958 81 R CA -0.673 55.438 56.100 0.017 0.000 0.846 81 R CB 1.415 31.724 30.300 0.014 0.000 1.147 81 R HN 0.766 nan 8.270 nan 0.000 0.447 82 R N 4.070 124.577 120.500 0.012 0.000 2.500 82 R HA 0.227 4.567 4.340 0.000 0.000 0.277 82 R C -1.730 174.576 176.300 0.009 0.000 1.026 82 R CA -1.956 54.152 56.100 0.013 0.000 1.058 82 R CB 0.955 31.260 30.300 0.010 0.000 1.078 82 R HN 0.465 nan 8.270 nan 0.000 0.509 83 P HA -0.240 nan 4.420 nan 0.000 0.218 83 P C 0.372 177.674 177.300 0.004 0.000 1.150 83 P CA 1.487 64.591 63.100 0.007 0.000 0.841 83 P CB 0.105 31.809 31.700 0.006 0.000 0.784 84 D N -2.344 118.058 120.400 0.003 0.000 2.328 84 D HA 0.063 4.703 4.640 0.000 0.000 0.226 84 D C 1.419 177.718 176.300 -0.001 0.000 1.066 84 D CA 0.612 54.612 54.000 0.000 0.000 0.861 84 D CB -0.685 40.114 40.800 -0.001 0.000 0.912 84 D HN 0.252 nan 8.370 nan 0.000 0.521 85 G N -0.028 108.772 108.800 0.000 0.000 2.253 85 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 85 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 85 G C 0.521 175.419 174.900 -0.004 0.000 0.998 85 G CA 0.381 45.481 45.100 -0.001 0.000 0.621 85 G HN 0.471 nan 8.290 nan 0.000 0.524 86 T N 3.287 117.837 114.554 -0.007 0.000 2.930 86 T HA 0.506 4.856 4.350 0.000 0.000 0.306 86 T C 0.691 175.382 174.700 -0.015 0.000 1.045 86 T CA -0.071 62.021 62.100 -0.013 0.000 1.134 86 T CB 0.980 69.837 68.868 -0.018 0.000 0.961 86 T HN 0.312 nan 8.240 nan 0.000 0.545 87 R N 1.658 122.146 120.500 -0.021 0.000 2.500 87 R HA 0.647 4.987 4.340 0.000 0.000 0.277 87 R C -0.789 175.481 176.300 -0.048 0.000 1.026 87 R CA -0.688 55.399 56.100 -0.022 0.000 1.058 87 R CB 1.074 31.363 30.300 -0.018 0.000 1.078 87 R HN 0.386 nan 8.270 nan 0.000 0.509 88 V N 2.606 122.487 119.914 -0.055 0.000 2.577 88 V HA 0.442 4.562 4.120 0.000 0.000 0.303 88 V C -0.366 175.637 176.094 -0.151 0.000 1.042 88 V CA -0.877 61.344 62.300 -0.133 0.000 0.872 88 V CB 2.006 33.757 31.823 -0.119 0.000 0.998 88 V HN 0.757 nan 8.190 nan 0.000 0.423 89 K N 3.293 123.531 120.400 -0.270 0.000 2.477 89 K HA 0.795 5.115 4.320 0.000 0.000 0.255 89 K C -1.688 174.686 176.600 -0.375 0.000 0.952 89 K CA -0.728 55.452 56.287 -0.178 0.000 0.826 89 K CB 2.409 34.878 32.500 -0.051 0.000 1.331 89 K HN 0.285 nan 8.250 nan 0.000 0.437 90 F N 0.542 120.495 119.950 0.004 0.000 2.518 90 F HA 0.281 4.808 4.527 0.000 0.000 0.338 90 F C 1.809 177.610 175.800 0.002 0.000 1.065 90 F CA -0.859 57.142 58.000 0.003 0.000 1.012 90 F CB 1.203 40.206 39.000 0.004 0.000 1.297 90 F HN 0.748 nan 8.300 nan 0.000 0.489 91 E N 0.275 120.600 120.200 0.209 0.000 2.208 91 E HA -0.105 4.245 4.350 0.000 0.000 0.193 91 E C -0.434 176.223 176.600 0.094 0.000 0.988 91 E CA 1.015 57.481 56.400 0.109 0.000 0.828 91 E CB -0.039 29.712 29.700 0.085 0.000 0.763 91 E HN 0.764 nan 8.360 nan 0.000 0.478 92 D N -1.265 119.203 120.400 0.113 0.000 2.752 92 D HA 0.163 4.803 4.640 0.000 0.000 0.313 92 D C -0.713 175.610 176.300 0.038 0.000 1.225 92 D CA -0.751 53.284 54.000 0.058 0.000 0.976 92 D CB 0.012 40.830 40.800 0.030 0.000 1.443 92 D HN -0.215 nan 8.370 nan 0.000 0.515 93 N N -0.652 118.050 118.700 0.004 0.000 2.392 93 N HA 0.673 5.413 4.740 0.000 0.000 0.283 93 N C -1.026 174.455 175.510 -0.049 0.000 1.003 93 N CA -0.414 52.622 53.050 -0.024 0.000 0.892 93 N CB 1.818 40.297 38.487 -0.012 0.000 1.193 93 N HN 0.655 nan 8.380 nan 0.000 0.487 94 A N 0.746 123.514 122.820 -0.087 0.000 2.572 94 A HA 0.901 5.221 4.320 0.000 0.000 0.295 94 A C -1.372 176.149 177.584 -0.106 0.000 1.072 94 A CA -0.640 51.342 52.037 -0.091 0.000 0.691 94 A CB 1.671 20.611 19.000 -0.100 0.000 1.291 94 A HN 0.667 nan 8.150 nan 0.000 0.404 95 A N 0.224 122.989 122.820 -0.092 0.000 2.515 95 A HA 0.800 5.120 4.320 0.000 0.000 0.296 95 A C -1.375 176.148 177.584 -0.100 0.000 1.094 95 A CA -0.541 51.434 52.037 -0.103 0.000 0.718 95 A CB 1.567 20.511 19.000 -0.093 0.000 1.307 95 A HN 1.472 nan 8.150 nan 0.000 0.408 96 V N 2.249 122.090 119.914 -0.121 0.000 2.448 96 V HA 0.318 4.438 4.120 0.000 0.000 0.295 96 V C -0.037 175.982 176.094 -0.125 0.000 1.025 96 V CA -0.324 61.909 62.300 -0.112 0.000 0.859 96 V CB 1.421 33.176 31.823 -0.114 0.000 0.988 96 V HN 0.762 nan 8.190 nan 0.000 0.431 97 I N 4.784 125.297 120.570 -0.096 0.000 2.710 97 I HA 0.158 4.328 4.170 0.000 0.000 0.286 97 I C -0.037 176.017 176.117 -0.105 0.000 1.181 97 I CA 0.665 61.909 61.300 -0.093 0.000 1.430 97 I CB 0.850 38.810 38.000 -0.066 0.000 1.367 97 I HN 0.291 nan 8.210 nan 0.000 0.577 98 V N 5.320 125.163 119.914 -0.118 0.000 3.007 98 V HA 0.284 4.404 4.120 0.000 0.000 0.311 98 V C -0.592 175.448 176.094 -0.090 0.000 1.120 98 V CA -0.633 61.593 62.300 -0.122 0.000 0.980 98 V CB 2.426 34.127 31.823 -0.204 0.000 1.033 98 V HN 0.915 nan 8.190 nan 0.000 0.429 99 D N 1.069 121.428 120.400 -0.068 0.000 2.539 99 D HA 0.158 4.798 4.640 0.000 0.000 0.280 99 D C 0.990 177.264 176.300 -0.044 0.000 1.208 99 D CA -0.169 53.802 54.000 -0.048 0.000 1.088 99 D CB 0.394 41.175 40.800 -0.032 0.000 1.149 99 D HN 0.591 nan 8.370 nan 0.000 0.596 100 E N -1.147 119.036 120.200 -0.028 0.000 2.204 100 E HA -0.177 4.173 4.350 0.000 0.000 0.195 100 E C 0.603 177.195 176.600 -0.014 0.000 0.990 100 E CA 0.931 57.318 56.400 -0.021 0.000 0.821 100 E CB -0.003 29.691 29.700 -0.009 0.000 0.750 100 E HN 0.316 nan 8.360 nan 0.000 0.477 101 N N 0.412 119.106 118.700 -0.009 0.000 2.236 101 N HA 0.011 4.751 4.740 0.000 0.000 0.196 101 N C -0.565 174.956 175.510 0.018 0.000 1.114 101 N CA 0.446 53.499 53.050 0.006 0.000 0.859 101 N CB 0.755 39.246 38.487 0.007 0.000 0.982 101 N HN 0.200 nan 8.380 nan 0.000 0.493 102 E N -0.030 120.167 120.200 -0.004 0.000 3.547 102 E HA -0.124 4.226 4.350 0.000 0.000 0.309 102 E C -1.190 175.407 176.600 -0.005 0.000 0.855 102 E CA 0.446 56.844 56.400 -0.003 0.000 1.122 102 E CB -0.992 28.780 29.700 0.120 0.000 1.569 102 E HN 0.299 nan 8.360 nan 0.000 0.429 103 D N 1.533 121.926 120.400 -0.012 0.000 2.225 103 D HA 0.179 4.819 4.640 0.000 0.000 0.248 103 D C -2.126 174.153 176.300 -0.036 0.000 1.096 103 D CA -1.649 52.345 54.000 -0.011 0.000 0.863 103 D CB 0.860 41.657 40.800 -0.004 0.000 1.156 103 D HN -0.067 nan 8.370 nan 0.000 0.450 104 P HA 0.004 nan 4.420 nan 0.000 0.264 104 P C 0.656 177.932 177.300 -0.039 0.000 1.193 104 P CA -0.087 62.983 63.100 -0.051 0.000 0.763 104 P CB 1.280 32.954 31.700 -0.043 0.000 0.810 105 R N 2.983 123.456 120.500 -0.045 0.000 2.092 105 R HA -0.025 4.315 4.340 0.000 0.000 0.231 105 R C 1.247 177.530 176.300 -0.028 0.000 1.119 105 R CA 1.312 57.391 56.100 -0.035 0.000 0.970 105 R CB -0.532 29.745 30.300 -0.038 0.000 0.864 105 R HN 0.637 nan 8.270 nan 0.000 0.440 106 G N -1.354 107.428 108.800 -0.031 0.000 2.580 106 G HA2 0.135 4.095 3.960 0.000 0.000 0.278 106 G HA3 0.135 4.095 3.960 0.000 0.000 0.278 106 G C 0.198 175.085 174.900 -0.021 0.000 1.212 106 G CA -0.365 44.720 45.100 -0.025 0.000 0.939 106 G HN 0.148 nan 8.290 nan 0.000 0.513 107 T N -0.163 114.382 114.554 -0.016 0.000 3.010 107 T HA 0.152 4.502 4.350 0.000 0.000 0.252 107 T C 0.664 175.357 174.700 -0.011 0.000 1.047 107 T CA 0.889 62.981 62.100 -0.012 0.000 1.140 107 T CB -0.001 68.862 68.868 -0.009 0.000 0.885 107 T HN 0.548 nan 8.240 nan 0.000 0.464 108 E N 0.406 120.598 120.200 -0.013 0.000 2.256 108 E HA 0.572 4.922 4.350 0.000 0.000 0.267 108 E C -1.223 175.367 176.600 -0.016 0.000 0.892 108 E CA -0.546 55.847 56.400 -0.012 0.000 0.775 108 E CB 2.196 31.891 29.700 -0.009 0.000 1.207 108 E HN 0.144 nan 8.360 nan 0.000 0.420 109 L N 1.932 123.146 121.223 -0.015 0.000 2.322 109 L HA 0.482 4.822 4.340 0.000 0.000 0.279 109 L C -0.252 176.608 176.870 -0.016 0.000 1.036 109 L CA -0.839 53.988 54.840 -0.021 0.000 0.807 109 L CB 1.152 43.197 42.059 -0.022 0.000 1.226 109 L HN 0.314 nan 8.230 nan 0.000 0.433 110 K N 1.875 122.262 120.400 -0.021 0.000 2.265 110 K HA 0.670 4.990 4.320 0.000 0.000 0.267 110 K C 0.080 176.672 176.600 -0.014 0.000 0.994 110 K CA -0.387 55.891 56.287 -0.014 0.000 0.860 110 K CB 1.808 34.299 32.500 -0.015 0.000 1.099 110 K HN 0.826 nan 8.250 nan 0.000 0.448 111 G N 3.538 112.338 108.800 -0.001 0.000 2.756 111 G HA2 -0.167 3.793 3.960 0.000 0.000 0.678 111 G HA3 -0.167 3.793 3.960 0.000 0.000 0.678 111 G C -2.779 172.130 174.900 0.015 0.000 1.349 111 G CA -1.184 43.922 45.100 0.011 0.000 0.847 111 G HN 0.438 nan 8.290 nan 0.000 0.548 112 P HA 0.602 nan 4.420 nan 0.000 0.273 112 P C -0.088 177.217 177.300 0.009 0.000 1.250 112 P CA -0.127 63.020 63.100 0.077 0.000 0.793 112 P CB 0.850 32.660 31.700 0.184 0.000 1.011 113 I N -0.514 120.076 120.570 0.033 0.000 2.686 113 I HA 0.384 4.554 4.170 0.000 0.000 0.295 113 I C 0.020 176.172 176.117 0.059 0.000 1.114 113 I CA -1.375 59.898 61.300 -0.044 0.000 1.038 113 I CB 2.257 40.245 38.000 -0.021 0.000 1.238 113 I HN 0.325 nan 8.210 nan 0.000 0.420 114 A N 4.569 127.401 122.820 0.021 0.000 2.440 114 A HA 0.265 4.585 4.320 0.000 0.000 0.251 114 A C 1.360 179.012 177.584 0.114 0.000 1.089 114 A CA -0.286 51.865 52.037 0.190 0.000 0.779 114 A CB 0.257 19.379 19.000 0.202 0.000 1.022 114 A HN 0.976 nan 8.150 nan 0.000 0.492 115 R N 1.493 122.062 120.500 0.114 0.000 2.105 115 R HA -0.208 4.132 4.340 0.000 0.000 0.239 115 R C 0.845 177.180 176.300 0.057 0.000 1.135 115 R CA 2.121 58.265 56.100 0.072 0.000 0.967 115 R CB -0.372 29.963 30.300 0.059 0.000 0.861 115 R HN 0.699 nan 8.270 nan 0.000 0.442 116 E N 0.893 121.133 120.200 0.065 0.000 2.110 116 E HA -0.113 4.237 4.350 0.000 0.000 0.193 116 E C 2.032 178.658 176.600 0.043 0.000 0.988 116 E CA 1.626 58.054 56.400 0.046 0.000 0.804 116 E CB -0.038 29.696 29.700 0.056 0.000 0.745 116 E HN 0.217 nan 8.360 nan 0.000 0.458 117 V N 0.738 120.697 119.914 0.076 0.000 2.379 117 V HA -0.189 3.931 4.120 0.000 0.000 0.245 117 V C 2.231 178.409 176.094 0.140 0.000 1.044 117 V CA 1.551 63.932 62.300 0.135 0.000 1.036 117 V CB -0.880 31.015 31.823 0.120 0.000 0.664 117 V HN 0.329 nan 8.190 nan 0.000 0.453 118 A N -0.409 122.463 122.820 0.087 0.000 1.908 118 A HA -0.326 3.994 4.320 0.000 0.000 0.218 118 A C 2.295 179.903 177.584 0.039 0.000 1.181 118 A CA 2.286 54.365 52.037 0.071 0.000 0.627 118 A CB -0.543 18.488 19.000 0.051 0.000 0.818 118 A HN 0.599 nan 8.150 nan 0.000 0.445 119 Q N -0.700 119.105 119.800 0.007 0.000 2.083 119 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 119 Q C 2.355 178.297 176.000 -0.097 0.000 0.969 119 Q CA 1.434 57.220 55.803 -0.029 0.000 0.838 119 Q CB -0.142 28.579 28.738 -0.028 0.000 0.900 119 Q HN 0.702 nan 8.270 nan 0.000 0.436 120 R N -0.759 119.636 120.500 -0.175 0.000 2.075 120 R HA -0.062 4.278 4.340 0.000 0.000 0.232 120 R C -0.146 175.772 176.300 -0.635 0.000 1.126 120 R CA 0.942 56.771 56.100 -0.452 0.000 0.963 120 R CB 0.086 30.003 30.300 -0.638 0.000 0.858 120 R HN 0.103 nan 8.270 nan 0.000 0.435 121 F N -0.076 119.868 119.950 -0.010 0.000 2.363 121 F HA 0.352 4.879 4.527 0.000 0.000 0.366 121 F C 1.233 177.025 175.800 -0.013 0.000 1.083 121 F CA -0.648 57.343 58.000 -0.016 0.000 1.176 121 F CB 1.532 40.518 39.000 -0.024 0.000 1.432 121 F HN 0.076 nan 8.300 nan 0.000 0.482 122 G N 1.008 109.859 108.800 0.084 0.000 2.476 122 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 122 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 122 G C 1.789 176.727 174.900 0.064 0.000 1.164 122 G CA 1.322 46.455 45.100 0.055 0.000 0.768 122 G HN 0.583 nan 8.290 nan 0.000 0.560 123 S N 0.080 115.824 115.700 0.073 0.000 2.402 123 S HA -0.046 4.424 4.470 0.000 0.000 0.229 123 S C 2.244 176.872 174.600 0.046 0.000 1.021 123 S CA 1.281 59.511 58.200 0.050 0.000 0.974 123 S CB -0.305 62.920 63.200 0.041 0.000 0.800 123 S HN 0.115 nan 8.310 nan 0.000 0.484 124 V N 2.307 122.265 119.914 0.074 0.000 2.427 124 V HA -0.063 4.057 4.120 0.000 0.000 0.248 124 V C 3.096 179.215 176.094 0.041 0.000 1.051 124 V CA 1.522 63.846 62.300 0.041 0.000 1.048 124 V CB -1.416 30.432 31.823 0.041 0.000 0.666 124 V HN 0.662 nan 8.190 nan 0.000 0.456 125 A N 0.880 123.739 122.820 0.063 0.000 1.873 125 A HA -0.200 4.120 4.320 0.000 0.000 0.215 125 A C 2.562 180.163 177.584 0.029 0.000 1.186 125 A CA 2.138 54.202 52.037 0.046 0.000 0.616 125 A CB -0.892 18.138 19.000 0.050 0.000 0.823 125 A HN 0.675 nan 8.150 nan 0.000 0.442 126 S N 0.147 115.863 115.700 0.027 0.000 2.419 126 S HA -0.005 4.465 4.470 0.000 0.000 0.235 126 S C 1.808 176.416 174.600 0.013 0.000 1.019 126 S CA 1.395 59.606 58.200 0.018 0.000 0.982 126 S CB -0.525 62.685 63.200 0.017 0.000 0.789 126 S HN 0.956 nan 8.310 nan 0.000 0.490 127 A N 1.141 123.967 122.820 0.011 0.000 2.178 127 A HA 0.695 5.015 4.320 0.000 0.000 0.211 127 A C 1.222 178.807 177.584 0.003 0.000 1.157 127 A CA 0.365 52.404 52.037 0.003 0.000 0.780 127 A CB -0.772 18.226 19.000 -0.003 0.000 0.828 127 A HN 0.839 nan 8.150 nan 0.000 0.476 128 A N -0.590 122.235 122.820 0.008 0.000 2.407 128 A HA 0.468 4.788 4.320 0.000 0.000 0.248 128 A C 1.201 178.792 177.584 0.011 0.000 1.082 128 A CA 0.576 52.618 52.037 0.008 0.000 0.785 128 A CB 0.185 19.194 19.000 0.015 0.000 1.020 128 A HN 0.285 nan 8.150 nan 0.000 0.489 129 T N 1.362 115.923 114.554 0.011 0.000 3.004 129 T HA 0.210 4.560 4.350 0.000 0.000 0.243 129 T C 0.509 175.221 174.700 0.020 0.000 1.020 129 T CA 0.900 63.008 62.100 0.013 0.000 1.145 129 T CB -0.085 68.789 68.868 0.011 0.000 0.876 129 T HN 0.609 nan 8.240 nan 0.000 0.449 130 M N 1.439 121.054 119.600 0.026 0.000 2.190 130 M HA 0.505 4.985 4.480 0.000 0.000 0.312 130 M C -1.414 174.916 176.300 0.050 0.000 0.990 130 M CA -0.326 54.997 55.300 0.038 0.000 0.927 130 M CB 2.565 35.192 32.600 0.045 0.000 1.571 130 M HN 0.010 nan 8.290 nan 0.000 0.427 131 I N 3.927 124.528 120.570 0.053 0.000 2.437 131 I HA 0.432 4.602 4.170 0.000 0.000 0.279 131 I C -0.449 175.714 176.117 0.078 0.000 1.028 131 I CA -0.710 60.629 61.300 0.065 0.000 1.142 131 I CB 1.135 39.164 38.000 0.049 0.000 1.266 131 I HN 0.415 nan 8.210 nan 0.000 0.461 132 V N 0.000 119.986 119.914 0.121 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.366 62.300 0.110 0.000 1.235 132 V CB 0.000 31.897 31.823 0.124 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556